Gaussian 09 GINC-KIMIK2025 CBGUSER 000271807 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.26959999999974 0 1 AuxInfo=1/0/N:12,13,23,26,24,27,20,22,21,25,11,5,7,18,15,17,6,14,16,19,9,10,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:51O1NNCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s2s5s8;s1s7s8;s6;s4;s4;s6;s11;s2s15;s14;s3s14;s3s17;s15;s16;s17;s20;s21s23;s19;s22;s25s26;s5;s5;s6;s7;s7;s11;s11;s12;s12;s12;s13;s13;s13;s2;s18;s20;s21;s3;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8285.inp" -scrdir="/scratch/" chk=000271807.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 10 9 16 41 18 19 45 5 7 12 13 9 28 29 8 11 14 30 10 31 32 9 10 15 33 34 35 36 37 38 39 40 17 18 16 20 21 19 22 42 25 23 43 24 44 26 46 24 47 48 27 49 27 50 51 1.2172 1.4008 1.4298 1.0249 1.4143 1.4029 0.9986 1.553 1.5385 1.5385 1.5358 1.5179 1.1113 1.1083 1.5066 1.548 1.4958 1.1342 1.5171 1.1092 1.1079 1.3622 1.4775 1.4951 1.1099 1.1091 1.0945 1.0948 1.0967 1.0975 1.096 1.0939 1.4477 1.3847 1.4098 1.4048 1.415 1.4369 1.4063 1.074 1.4098 1.3943 1.091 1.392 1.0872 1.3853 1.0876 1.3993 1.0877 1.0888 1.3839 1.0836 1.4191 1.0874 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 9 9 16 18 18 19 5 5 5 7 7 12 4 4 4 9 9 28 8 8 8 11 11 14 4 4 4 10 10 31 6 6 9 2 2 5 1 1 7 6 6 6 15 15 33 4 4 4 35 35 36 4 4 4 38 38 39 6 6 17 11 11 16 2 2 15 14 14 19 3 3 14 3 3 17 15 15 23 16 16 24 17 17 26 20 20 24 21 21 23 19 19 27 22 22 27 25 25 26 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 41 41 19 45 45 7 12 13 12 13 13 9 28 29 28 29 29 11 14 30 14 30 30 10 31 32 31 32 32 9 10 10 5 8 8 7 8 8 15 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 18 18 16 20 20 15 21 21 19 22 22 14 42 42 17 25 25 23 43 43 24 44 44 26 46 46 24 47 47 23 48 48 27 49 49 27 50 50 26 51 51 130.7539 115.6481 113.3901 108.3555 125.592 126.05 107.9544 108.9465 110.1164 109.6829 110.5288 109.5785 113.3309 109.0541 108.3876 108.1425 111.82 105.8076 110.9807 113.1921 107.2429 111.4642 106.8378 106.7322 112.4939 110.756 111.0357 109.0509 108.3682 104.8191 125.5635 113.4211 120.9772 110.489 127.927 121.5635 119.156 122.7208 118.1233 112.196 109.3383 108.7474 110.0844 110.6932 105.5537 112.2184 111.7617 111.0115 107.622 107.0128 106.9322 111.6339 111.4029 111.993 106.8036 107.397 107.3313 124.2806 128.3355 107.3837 121.9766 119.4514 118.5679 124.5617 115.3433 120.0329 107.0922 133.974 118.933 109.5747 121.3192 129.1061 107.5929 130.3469 122.0601 121.363 119.1461 119.4904 120.1464 120.4342 119.4181 118.8858 119.8517 121.2608 119.7406 120.104 120.1547 120.138 119.8434 120.018 117.1276 121.0192 121.853 121.3744 120.0654 118.5596 121.6172 119.8472 118.5354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 16 16 41 41 9 9 41 41 19 19 45 45 18 18 45 45 7 7 7 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 7 7 7 12 12 12 4 4 28 28 29 29 11 11 14 14 30 30 8 8 8 14 14 14 30 30 30 8 8 11 11 30 30 4 4 31 31 32 32 6 6 10 10 6 6 9 9 6 6 33 33 34 34 6 6 18 18 6 6 17 17 11 11 20 20 11 11 16 16 2 2 15 15 14 14 22 22 14 14 19 19 3 3 17 17 15 15 43 43 16 16 44 44 17 17 46 46 20 20 47 47 19 19 49 49 22 22 50 50 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 9 9 9 9 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 27 5 8 5 8 15 21 15 21 14 42 14 42 17 25 17 25 9 28 29 9 28 29 9 28 29 10 31 32 10 31 32 10 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 2 8 2 8 2 8 9 10 9 10 9 10 15 33 34 15 33 34 15 33 34 17 18 17 18 17 18 1 8 1 8 1 8 2 5 2 5 1 7 1 7 16 20 16 20 16 20 19 22 19 22 3 42 3 42 2 21 2 21 23 43 23 43 24 44 24 44 3 25 3 25 26 46 26 46 27 49 27 49 24 47 24 47 23 48 23 48 27 50 27 50 21 48 21 48 26 51 26 51 25 51 25 51 176.5732 -1.7796 2.2308 -176.122 26.7487 -156.1261 -158.8078 18.3175 0.1525 -179.9026 179.5913 -0.4638 -0.2998 179.8347 -179.7353 0.3992 51.1927 -69.3202 175.9389 170.2428 49.7299 -65.011 -69.5554 169.9316 55.1908 -55.0318 -177.3581 66.6146 -173.6127 64.061 -51.9664 65.4584 -56.868 -172.8953 -59.9036 61.1052 -179.6032 58.0619 179.0707 -61.6377 179.5633 -59.4279 59.8637 58.1321 177.4391 -62.3373 -61.0576 58.2494 178.4731 177.9514 -62.7416 57.4821 154.164 -27.3609 -84.8079 93.6672 31.2943 -150.2306 -44.8841 132.8749 81.3193 -100.9218 -161.234 16.525 81.6805 -40.7485 -155.5331 -45.4757 -167.9047 77.3107 -161.7203 75.8507 -38.9339 158.101 -22.0501 -75.9533 103.8956 40.3558 -139.7953 -144.9333 35.1349 -21.6491 158.4191 91.915 -88.0168 0.4325 -177.7565 -177.1689 4.6421 -6.3279 173.6013 171.5459 -8.5249 -56.681 122.5688 65.3238 -115.4265 -178.3612 0.8886 179.6367 -0.709 -0.2391 179.4151 -179.8121 0.2486 0.0571 -179.8822 -2.6 -179.5989 178.1439 1.145 179.5166 -0.7269 -1.208 178.5485 -177.6914 2.7175 -0.4259 179.9831 0.3314 -179.7895 -179.3843 0.4948 179.9142 -0.5532 -0.4634 179.0691 179.6561 -0.2282 -0.1926 179.9231 0.5313 -179.7724 -179.2244 0.472 -0.2693 -179.9689 179.3259 -0.3737 0.1578 179.8667 -179.368 0.341 0.2219 179.9209 -179.4744 0.2246 -0.1292 -179.9604 179.7541 -0.0771 0.1505 179.9839 -179.5627 0.2706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 19357 LenP2D= 60417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.98D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00281 0.00477 0.00555 0.00688 0.00817 0.01059 0.01196 0.01392 0.01422 0.01474 0.01526 0.01565 0.01621 0.01676 0.01690 0.01721 0.01768 0.01807 0.01972 0.01984 0.02028 0.02035 0.02061 0.02077 0.02103 0.02129 0.02134 0.02135 0.02151 0.02157 0.02190 0.02604 0.03551 0.03696 0.03858 0.04252 0.04572 0.04713 0.05015 0.05183 0.05220 0.05386 0.05401 0.05493 0.05547 0.05561 0.06160 0.06483 0.06947 0.08676 0.09456 0.09582 0.09673 0.09925 0.10898 0.13338 0.14972 0.15448 0.15786 0.15919 0.15954 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16014 0.16020 0.16034 0.16528 0.19955 0.21075 0.21990 0.21999 0.22520 0.22643 0.22870 0.23042 0.23715 0.24478 0.24524 0.24678 0.24860 0.24904 0.25358 0.26491 0.26884 0.27763 0.28684 0.28813 0.29365 0.30346 0.30812 0.31237 0.32138 0.32454 0.32522 0.32634 0.32700 0.32781 0.32825 0.32925 0.33673 0.33974 0.34062 0.34145 0.34288 0.34337 0.34484 0.34701 0.34937 0.34970 0.35089 0.35099 0.35126 0.35242 0.35275 0.35646 0.36768 0.36844 0.39387 0.40076 0.40906 0.41353 0.41559 0.42143 0.43237 0.43465 0.43733 0.43926 0.44273 0.45326 0.45822 0.46740 0.46984 0.46992 0.47900 0.48182 0.49034 0.80717 RFO step: Lambda=-3.42766710D-07. 1 2 3 0.00159253 0.00000178 0.00000000 0.00000294 0.00000260 0.00000260 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.41286 2.64079 2.69324 1.93415 2.65510 2.64382 1.92160 2.93200 2.92804 2.92522 2.93114 2.89315 2.09993 2.09821 2.87707 2.96096 2.86862 2.09580 2.89404 2.08805 2.09959 2.62805 2.79233 2.86026 2.09497 2.08801 2.09163 2.09205 2.08919 2.08644 2.08892 2.09107 2.74881 2.63275 2.68881 2.67634 2.68797 2.72292 2.68453 2.05599 2.66876 2.66700 2.07196 2.65957 2.07572 2.66160 2.07143 2.67218 2.06900 2.06998 2.66468 2.07125 2.69640 2.07079 2.07097 2.33915 1.97611 1.96352 1.90506 2.18792 2.19019 1.86491 1.90871 1.93189 1.92079 1.93055 1.90666 1.99462 1.89394 1.90135 1.89563 1.91249 1.86112 1.97017 1.98331 1.82403 1.94374 1.86782 1.86345 1.98535 1.94528 1.90675 1.87849 1.87915 1.86383 2.19071 2.00858 2.08302 1.93884 2.22086 2.12307 2.08220 2.11723 2.08368 1.99665 1.88085 1.89494 1.92877 1.89201 1.86613 1.94474 1.94028 1.92980 1.88597 1.88121 1.87935 1.95066 1.92587 1.93373 1.88075 1.88795 1.88260 2.19016 2.23463 1.85801 2.12680 2.09958 2.05669 2.16074 2.02547 2.09622 1.87777 2.33224 2.07307 1.91671 2.11135 2.25508 1.86722 2.27856 2.13736 2.13445 2.06058 2.08812 2.10975 2.08477 2.08859 2.07842 2.10580 2.09880 2.08086 2.09940 2.10292 2.08742 2.09150 2.10420 2.04984 2.12449 2.10885 2.11336 2.09037 2.07943 2.11430 2.08503 2.08384 3.06822 -0.04297 0.03763 -3.07357 0.42934 -2.75416 -2.82266 0.27703 -0.00131 3.13088 -3.13620 -0.00401 -0.00118 -3.13204 3.13371 0.00285 0.90224 -1.21579 3.04760 2.98075 0.86273 -1.15707 -1.20094 2.96422 0.94441 -0.92897 -3.05659 1.17105 -2.99964 1.15593 -0.89962 1.17507 -0.95255 -3.00810 -1.03072 1.07417 -3.12249 1.01286 3.11774 -1.07892 3.13563 -1.04267 1.04385 1.02546 3.11791 -1.08148 -1.03817 1.05428 3.13808 3.12816 -1.06257 1.02122 2.66895 -0.50106 -1.49714 1.61603 0.52965 -2.64036 -0.68982 2.40618 1.54514 -1.64205 -2.71327 0.38272 1.34763 -0.80473 -2.82010 -0.90783 -3.06020 1.20763 -2.93839 1.19244 -0.82293 2.78734 -0.38842 -1.24735 1.86007 0.78587 -2.38989 -2.59760 0.55696 -0.43339 2.72116 1.57009 -1.55853 -0.02131 -3.12959 -3.11552 0.05939 -0.03213 3.09623 3.06688 -0.08794 -0.99208 2.16585 1.13425 -1.99100 -3.10916 0.04877 3.10966 -0.04823 -0.00387 3.12143 -3.10939 0.04261 0.00320 -3.12799 0.01925 -3.07882 -3.13829 0.04681 3.08631 -0.04589 -0.03959 3.11139 -3.12323 0.03195 -0.02189 3.13330 0.00311 3.13503 -3.12503 0.00690 -3.13010 -0.00860 -0.00623 3.11527 3.12809 -0.01016 -0.00133 -3.13958 0.00619 -3.13239 3.13825 -0.00033 -0.01248 -3.14110 3.11549 -0.01313 0.00033 3.13486 -3.12125 0.01328 0.02031 -3.13436 -3.12431 0.00422 -0.00480 -3.14034 3.13348 -0.00206 0.00542 3.14096 -3.12916 0.00638 -0.00008 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00006 0.00001 -0.00002 0.00005 0.00000 0.00000 0.00002 -0.00013 0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 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0.00003 0.00001 -0.00004 -0.00004 0.00002 0.00001 -0.00001 -0.00005 -0.00025 0.00005 0.00012 0.00001 0.00001 -0.00003 -0.00003 -0.00017 -0.00002 0.00004 0.00002 -0.00006 -0.00005 -0.00004 -0.00005 -0.00005 -0.00007 -0.00005 -0.00005 -0.00006 0.00003 0.00003 0.00004 -0.00004 -0.00007 0.00001 -0.00003 -0.00004 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00003 -0.00006 -0.00006 -0.00003 -0.00002 -0.00016 0.00015 0.00002 -0.00005 0.00007 -0.00002 0.00005 -0.00006 0.00002 0.00007 -0.00002 -0.00006 0.00009 0.00005 -0.00004 -0.00012 0.00014 -0.00013 0.00007 -0.00012 0.00018 -0.00003 -0.00001 -0.00008 0.00009 -0.00009 0.00015 -0.00008 0.00024 -0.00033 0.00009 -0.00008 0.00000 -0.00008 0.00018 -0.00010 -0.00023 0.00001 0.00028 0.00030 0.00024 -0.00006 -0.00041 0.00016 -0.00026 0.00005 0.00009 -0.00001 -0.00003 -0.00006 -0.00005 0.00001 0.00004 0.00011 -0.00005 -0.00007 -0.00004 0.00016 -0.00022 0.00004 0.00008 -0.00013 0.00004 0.00005 -0.00001 -0.00005 -0.00002 0.00006 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-0.00039 0.00007 0.00009 0.00006 -0.00003 -0.00012 -0.00009 0.00001 -0.00008 0.00028 -0.00007 -0.00011 -0.00003 0.00020 -0.00028 0.00006 -0.00002 -0.00001 0.00004 0.00011 -0.00011 0.00000 -0.00003 0.00006 -0.00003 -0.00003 0.00009 -0.00008 0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00006 -0.00007 0.00004 -0.00011 0.00007 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00011 0.00010 -0.00003 0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00077 0.00082 -0.00093 0.00066 -0.00076 -0.00073 -0.00059 -0.00056 0.00174 0.00050 0.00206 0.00082 -0.00145 -0.00095 -0.00177 -0.00127 0.00156 0.00138 0.00149 0.00196 0.00177 0.00189 0.00207 0.00189 0.00200 0.00154 0.00182 0.00232 0.00127 0.00155 0.00205 0.00114 0.00142 0.00191 0.00153 0.00160 0.00159 0.00177 0.00184 0.00183 0.00161 0.00168 0.00167 0.00217 0.00203 0.00212 0.00248 0.00234 0.00242 0.00226 0.00212 0.00220 -0.00080 -0.00228 -0.00072 -0.00219 -0.00058 -0.00205 -0.00060 0.00138 -0.00105 0.00094 -0.00108 0.00090 0.00022 0.00011 0.00033 0.00053 0.00041 0.00064 0.00071 0.00059 0.00082 0.00001 -0.00083 -0.00030 -0.00114 -0.00021 -0.00106 -0.00397 -0.00408 -0.00415 -0.00426 -0.00501 -0.00512 0.00011 0.00184 -0.00195 -0.00022 0.00152 0.00163 0.00336 0.00347 0.00044 0.00032 0.00087 0.00074 0.00023 0.00011 -0.00032 -0.00005 0.00037 0.00064 -0.00057 0.00080 -0.00128 0.00009 -0.00026 -0.00029 -0.00014 -0.00017 0.00031 -0.00013 0.00019 -0.00025 0.00005 0.00013 0.00008 0.00016 0.00066 0.00021 0.00043 -0.00002 -0.00030 0.00002 -0.00001 0.00032 -0.00058 -0.00033 -0.00002 0.00024 -0.00011 -0.00016 0.00032 0.00028 -0.00001 0.00015 -0.00008 0.00007 0.00006 0.00000 -0.00026 -0.00032 0.00002 -0.00013 0.00007 -0.00008 0.00007 0.00019 -0.00018 -0.00007 -0.00010 -0.00021 -0.00004 -0.00015 2.41274 2.64075 2.69340 1.93405 2.65514 2.64380 1.92163 2.93186 2.92779 2.92523 2.93102 2.89319 2.09997 2.09819 2.87710 2.96024 2.86887 2.09571 2.89414 2.08818 2.09957 2.62795 2.79236 2.86040 2.09514 2.08806 2.09165 2.09206 2.08927 2.08651 2.08896 2.09111 2.74870 2.63274 2.68865 2.67643 2.68806 2.72295 2.68454 2.05600 2.66882 2.66703 2.07194 2.65957 2.07571 2.66160 2.07147 2.67222 2.06902 2.07000 2.66465 2.07128 2.69646 2.07079 2.07099 2.33902 1.97625 1.96352 1.90502 2.18800 2.19014 1.86493 1.90879 1.93172 1.92107 1.93021 1.90680 1.99436 1.89400 1.90123 1.89587 1.91265 1.86105 1.97015 1.98328 1.82431 1.94346 1.86808 1.86330 1.98582 1.94511 1.90730 1.87812 1.87920 1.86323 2.19048 2.00873 2.08317 1.93907 2.22106 2.12261 2.08176 2.11733 2.08402 1.99685 1.88119 1.89504 1.92855 1.89193 1.86574 1.94481 1.94038 1.92986 1.88594 1.88109 1.87926 1.95067 1.92579 1.93401 1.88068 1.88784 1.88256 2.19036 2.23435 1.85807 2.12678 2.09957 2.05673 2.16085 2.02536 2.09622 1.87774 2.33231 2.07304 1.91669 2.11144 2.25500 1.86725 2.27852 2.13736 2.13443 2.06057 2.08815 2.10975 2.08483 2.08853 2.07846 2.10569 2.09887 2.08085 2.09944 2.10290 2.08741 2.09152 2.10418 2.04985 2.12439 2.10895 2.11333 2.09040 2.07943 2.11430 2.08507 2.08379 3.06745 -0.04215 0.03669 -3.07291 0.42858 -2.75489 -2.82325 0.27646 0.00043 3.13139 -3.13414 -0.00319 -0.00263 -3.13299 3.13194 0.00158 0.90380 -1.21441 3.04909 2.98271 0.86450 -1.15519 -1.19887 2.96611 0.94641 -0.92743 -3.05477 1.17336 -2.99837 1.15748 -0.89757 1.17621 -0.95113 -3.00618 -1.02919 1.07577 -3.12091 1.01463 3.11959 -1.07709 3.13724 -1.04099 1.04552 1.02763 3.11994 -1.07937 -1.03569 1.05663 3.14050 3.13042 -1.06045 1.02342 2.66815 -0.50334 -1.49786 1.61384 0.52907 -2.64242 -0.69042 2.40756 1.54409 -1.64112 -2.71435 0.38362 1.34785 -0.80463 -2.81976 -0.90730 -3.05978 1.20827 -2.93768 1.19302 -0.82211 2.78735 -0.38925 -1.24765 1.85893 0.78565 -2.39095 -2.60157 0.55288 -0.43755 2.71690 1.56508 -1.56366 -0.02120 -3.12775 -3.11747 0.05917 -0.03061 3.09786 3.07025 -0.08447 -0.99164 2.16616 1.13512 -1.99026 -3.10893 0.04888 3.10934 -0.04828 -0.00350 3.12207 -3.10995 0.04341 0.00192 -3.12790 0.01899 -3.07911 -3.13843 0.04665 3.08662 -0.04602 -0.03940 3.11115 -3.12318 0.03208 -0.02180 3.13346 0.00377 3.13524 -3.12459 0.00688 -3.13040 -0.00858 -0.00624 3.11558 3.12751 -0.01048 -0.00135 -3.13934 0.00608 -3.13255 3.13858 -0.00005 -0.01248 -3.14095 3.11541 -0.01306 0.00040 3.13486 -3.12151 0.01296 0.02032 -3.13449 -3.12424 0.00413 -0.00473 -3.14015 3.13330 -0.00212 0.00532 3.14074 -3.12919 0.00623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000018 0.007954 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071799e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 10 9 16 41 18 19 45 5 7 12 13 9 28 29 8 11 14 30 10 31 32 9 10 15 33 34 35 36 37 38 39 40 17 18 16 20 21 19 22 42 25 23 43 24 44 26 46 24 47 48 27 49 27 50 51 1.2768 1.3974 1.4252 1.0235 1.405 1.3991 1.0169 1.5515 1.5495 1.548 1.5511 1.531 1.1112 1.1103 1.5225 1.5669 1.518 1.1091 1.5315 1.1049 1.1111 1.3907 1.4776 1.5136 1.1086 1.1049 1.1068 1.1071 1.1056 1.1041 1.1054 1.1065 1.4546 1.3932 1.4229 1.4163 1.4224 1.4409 1.4206 1.088 1.4122 1.4113 1.0964 1.4074 1.0984 1.4085 1.0962 1.4141 1.0949 1.0954 1.4101 1.0961 1.4269 1.0958 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 9 9 16 18 18 19 5 5 5 7 7 12 4 4 4 9 9 28 8 8 8 11 11 14 4 4 4 10 10 31 6 6 9 2 2 5 1 1 7 6 6 6 15 15 33 4 4 4 35 35 36 4 4 4 38 38 39 6 6 17 11 11 16 2 2 15 14 14 19 3 3 14 3 3 17 15 15 23 16 16 24 17 17 26 20 20 24 21 21 23 19 19 27 22 22 27 25 25 26 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 41 41 19 45 45 7 12 13 12 13 13 9 28 29 28 29 29 11 14 30 14 30 30 10 31 32 31 32 32 9 10 10 5 8 8 7 8 8 15 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 18 18 16 20 20 15 21 21 19 22 22 14 42 42 17 25 25 23 43 43 24 44 44 26 46 46 24 47 47 23 48 48 27 49 49 27 50 50 26 51 51 134.0232 113.2229 112.5014 109.1518 125.3585 125.4885 106.8517 109.3608 110.6894 110.053 110.6123 109.2438 114.2833 108.5146 108.9392 108.6114 109.5778 106.6341 112.8823 113.6356 104.5095 111.3682 107.0179 106.7679 113.752 111.4566 109.2485 107.6298 107.6672 106.7896 125.5186 115.083 119.3481 111.0876 127.2461 121.6432 119.3013 121.3084 119.386 114.3996 107.7649 108.5719 110.5102 108.404 106.9211 111.4254 111.1701 110.5694 108.058 107.7854 107.679 111.7646 110.344 110.7948 107.7592 108.1717 107.8649 125.4867 128.0348 106.4561 121.8565 120.2973 117.8399 123.8011 116.0507 120.1048 107.5885 133.6276 118.7779 109.8195 120.9715 129.2063 106.9836 130.5517 122.4619 122.2949 118.0624 119.6405 120.8795 119.4483 119.6676 119.0844 120.6533 120.2523 119.2245 120.2867 120.4886 119.6001 119.834 120.5617 117.4471 121.7246 120.8281 121.0866 119.7695 119.1427 121.1404 119.4637 119.3951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 16 16 41 41 9 9 41 41 19 19 45 45 18 18 45 45 7 7 7 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 7 7 7 12 12 12 4 4 28 28 29 29 11 11 14 14 30 30 8 8 8 14 14 14 30 30 30 8 8 11 11 30 30 4 4 31 31 32 32 6 6 10 10 6 6 9 9 6 6 33 33 34 34 6 6 18 18 6 6 17 17 11 11 20 20 11 11 16 16 2 2 15 15 14 14 22 22 14 14 19 19 3 3 17 17 15 15 43 43 16 16 44 44 17 17 46 46 20 20 47 47 19 19 49 49 22 22 50 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 9 9 9 9 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 5 8 5 8 15 21 15 21 14 42 14 42 17 25 17 25 9 28 29 9 28 29 9 28 29 10 31 32 10 31 32 10 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 2 8 2 8 2 8 9 10 9 10 9 10 15 33 34 15 33 34 15 33 34 17 18 17 18 17 18 1 8 1 8 1 8 2 5 2 5 1 7 1 7 16 20 16 20 16 20 19 22 19 22 3 42 3 42 2 21 2 21 23 43 23 43 24 44 24 44 3 25 3 25 26 46 26 46 27 49 27 49 24 47 24 47 23 48 23 48 27 50 27 50 21 48 21 48 26 51 26 51 25 51 25 175.7961 -2.4622 2.1558 -176.1025 24.5993 -157.8015 -161.7267 15.8725 -0.0749 179.3864 -179.6913 -0.23 -0.0676 -179.4524 179.5482 0.1634 51.6945 -69.6594 174.6144 170.7846 49.4308 -66.2955 -68.8089 169.8372 54.111 -53.2262 -175.1296 67.0961 -171.8666 66.23 -51.5442 67.3264 -54.577 -172.3512 -59.056 61.5453 -178.9058 58.0324 178.6336 -61.8174 179.6581 -59.7406 59.8083 58.7543 178.6429 -61.9645 -59.4826 60.406 179.7987 179.2304 -60.8809 58.5117 152.9198 -28.7087 -85.7797 92.5917 30.3468 -151.2817 -39.5236 137.8637 88.5299 -94.0828 -155.4591 21.9282 77.2134 -46.1079 -161.5796 -52.0151 -175.3364 69.1919 -168.3572 68.3215 -47.1502 159.7029 -22.2548 -71.468 106.5743 45.0269 -136.9308 -148.8313 31.9116 -24.8317 155.9112 89.9597 -89.2974 -1.2212 -179.3123 -178.5064 3.4025 -1.8409 177.4008 175.7195 -5.0387 -56.8422 124.0939 64.9878 -114.0761 -178.1417 2.7944 178.1705 -2.7632 -0.2218 178.8445 -178.1547 2.4414 0.1833 -179.2206 1.1031 -176.4036 -179.811 2.6823 176.8326 -2.6294 -2.2681 178.2698 -178.9479 1.8309 -1.254 179.5248 0.1782 179.6242 -179.0508 0.3953 -179.3414 -0.4929 -0.3569 178.4916 179.2264 -0.5821 -0.0763 -179.8848 0.3547 -179.4727 179.8085 -0.0189 -0.715 -179.9717 178.5046 -0.7521 0.0191 179.6144 -178.8342 0.7612 1.1634 -179.5854 -179.0095 0.2416 -0.2751 -179.9281 179.5352 -0.1178 0.3103 179.9636 -179.2875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.26959999999974 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24.6672 -89.4584 -44.3960 6.3634 -1.4920 -22.9230 47.7883 -7.5520 -38.8974 -3.5422 -7804.2252 -3888.7020 -1102.5631 439.7801 -5.7324 282.5013 4.9707 -20.1669 -36.3261 -1958.9572 -1460.4638 -868.3452 16.2196 79.2080 155.9731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.26959999999974 AuxInfo=1/0/N:12,13,23,26,24,27,20,22,21,25,11,5,7,18,15,17,6,14,16,19,9,10,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:51O1NNCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s2s5s8;s1s7s8;s6;s4;s4;s6;s11;s2s15;s14;s3s14;s3s17;s15;s16;s17;s20;s21s23;s19;s22;s25s26;s5;s5;s6;s7;s7;s11;s11;s12;s12;s12;s13;s13;s13;s2;s18;s20;s21;s3;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2789606 0.1475798 0.1126308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 307 308 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 19234 LenP2D= 59762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.39D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 307 307 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1111.68712795298 -1111.37881127645 0.308316676536 -1111.75297145324 -0.374160176793 -1109.48643158543 2.266539867807 -1112.02016520658 -2.533733621151 -1112.13528883490 -0.115123628315 -1112.19471116316 -0.059422328259 -1112.20149806710 -0.006786903942 -1112.20377597965 -0.002277912545 -1112.20392314487 -0.000147165229 -1112.20394631472 -0.000023169843 -1112.20394469444 0.000001620282 -1112.20396279872 -0.000018104280 -1112.20395756841 0.000005230303 -1112.20396380742 -0.000006239013 -1112.20396402447 -0.000000217042 -1112.20396403443 -0.000000009964 -1112.20396403478 -0.000000000351 -1112.20396403486 -0.000000000079 -1112.20396403480 0.000000000060 -1112.20396403 20 1.107519605006e+03 -7.492392655665e+03 2.819865517203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12364512e+00 -1.62052525e+00 -1.53642818e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.045652643 0.054362311 0.041599385 0.009783290 0.002902712 0.005518229 -0.006830665 0.002714701 0.023596010 -0.003248206 -0.002378094 -0.009040546 -0.004144157 0.006512450 -0.003113630 -0.000204987 0.010460474 0.014040366 -0.007358329 0.005218966 -0.001811271 0.014040292 0.016236379 0.008063706 -0.017296536 -0.020024362 -0.010473572 -0.041701521 -0.044529945 -0.037192691 -0.000537450 -0.000080755 0.014238248 -0.001408850 0.001576508 0.002026255 0.002682906 0.000518932 0.005130055 0.004859433 0.004621603 0.001320289 0.002369865 0.001687848 0.006061884 -0.012071370 -0.002301018 -0.007475884 -0.004084957 -0.003688096 -0.013847380 0.013412717 0.001957709 -0.003860949 -0.001933524 -0.001562808 -0.004843869 0.002649733 0.001875745 0.001955292 -0.002237218 0.002725722 0.001453275 -0.011886883 -0.001185915 0.005462312 0.009057324 -0.007466011 0.001435646 0.001532335 -0.010089685 -0.005122479 -0.013322576 -0.003826015 -0.011870734 0.013410446 0.002697126 0.002829251 0.012682256 0.003842143 0.011660742 -0.000624202 0.001436060 -0.000207785 0.001461848 -0.002118598 0.001921332 -0.007229030 -0.009726012 -0.009920510 0.001993188 -0.002421483 0.001717620 0.000231969 -0.002943461 -0.002970999 -0.000044246 0.002576471 -0.000929036 -0.000131903 -0.003520377 -0.003164757 0.003408472 0.001235233 -0.007355668 -0.004889169 -0.006731495 0.000306257 -0.002014526 0.005011287 0.003411570 0.003909492 -0.001549156 0.002341256 -0.002550507 0.005937512 0.001333856 -0.005619612 -0.005909469 -0.001684443 0.000968236 0.003209626 0.000961513 -0.007542882 -0.001639214 -0.005947384 0.001224925 0.001940667 0.002607933 -0.005266931 -0.000358630 -0.004894033 0.003192729 -0.002520245 -0.016281800 -0.001368465 0.001102643 0.005808773 0.003952042 -0.003294434 0.000812476 0.000339432 -0.003920305 -0.002662549 0.004943851 -0.000520315 -0.006999598 0.002947030 0.001397669 0.004806736 0.004842252 0.000547398 -0.000748699 0.054362311 0.010883606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.21769019609 -1112.21773566282 -0.000045466738 -1112.21773274946 0.000002913364 -1112.21773605595 -0.000003306488 -1112.21773609255 -0.000000036601 -1112.21773612965 -0.000000037105 -1112.21773613115 -0.000000001494 -1112.21773613127 -0.000000000121 -1112.21773613125 0.000000000023 -1112.21773613 9 1.106477657118e+03 -7.423552310845e+03 2.786039962248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.720653 -14.048758 -14.032061 -9.964715 -9.960263 -9.954427 -9.926518 -9.925747 -9.919212 -9.918875 -9.914503 -9.911738 -9.909282 -9.903163 -9.902833 -9.901544 -9.898156 -9.896413 -9.895790 -9.892438 -9.890669 -9.890632 -9.890273 -9.889782 -9.887973 -9.886222 -9.884583 -0.914146 -0.888906 -0.885181 -0.784126 -0.767305 -0.751663 -0.741731 -0.707372 -0.698292 -0.681130 -0.656742 -0.652808 -0.648089 -0.635925 -0.622755 -0.619866 -0.592344 -0.562663 -0.556430 -0.548219 -0.524251 -0.521655 -0.503068 -0.496691 -0.478728 -0.472292 -0.453465 -0.437749 -0.431603 -0.425690 -0.424644 -0.413138 -0.410796 -0.408120 -0.398684 -0.388805 -0.384010 -0.378318 -0.375839 -0.371880 -0.366124 -0.358888 -0.354730 -0.351358 -0.342653 -0.339405 -0.338825 -0.334578 -0.327481 -0.324593 -0.313455 -0.309512 -0.305699 -0.300814 -0.294809 -0.294128 -0.287481 -0.284464 -0.283121 -0.276410 -0.275676 -0.230284 -0.229323 -0.219575 -0.189140 -0.178673 -0.174536 -0.166783 -0.068094 -0.038608 -0.033526 -0.023264 0.000242 0.028704 0.037775 0.041624 0.058027 0.067641 0.082203 0.094539 0.096432 0.100240 0.107921 0.112654 0.116220 0.121527 0.127610 0.130245 0.131844 0.133993 0.136305 0.140297 0.144307 0.145525 0.148836 0.150870 0.159500 0.160988 0.162148 0.163868 0.172642 0.174357 0.178365 0.183485 0.185912 0.191576 0.201034 0.203145 0.208382 0.213630 0.218919 0.223402 0.227687 0.230394 0.234060 0.238327 0.242427 0.243804 0.249743 0.252748 0.255732 0.264528 0.273430 0.274099 0.276930 0.287447 0.291246 0.297590 0.300619 0.308563 0.312612 0.322141 0.324513 0.329934 0.336925 0.341111 0.345820 0.346987 0.348588 0.351764 0.353607 0.360532 0.364708 0.366526 0.369194 0.373223 0.376975 0.382432 0.386705 0.388870 0.395806 0.397406 0.399336 0.407807 0.411994 0.414834 0.421633 0.422813 0.427073 0.430048 0.435245 0.437338 0.448096 0.456354 0.458401 0.463817 0.469443 0.479501 0.486909 0.492327 0.494359 0.499610 0.511907 0.513723 0.521242 0.524481 0.529740 0.546656 0.550913 0.552553 0.563533 0.576866 0.581023 0.589458 0.591057 0.612836 0.617052 0.620651 0.629539 0.633398 0.637323 0.639947 0.646875 0.654400 0.675638 0.676120 0.698410 0.703784 0.713883 0.724960 0.733300 0.740420 0.769356 0.795972 0.810880 0.824793 0.830748 0.845506 0.848271 0.856616 0.870608 0.876996 0.895939 0.904780 0.920904 0.924964 0.934459 0.941060 0.953076 0.956485 0.962053 0.973055 0.976137 0.990459 0.996033 1.008350 1.021784 1.024740 1.042055 1.059167 1.080557 1.088390 1.100699 1.111026 1.120317 1.132572 1.135366 1.143595 1.155785 1.164917 1.169337 1.177364 1.186173 1.192454 1.208678 1.219226 1.229709 1.239004 1.251814 1.271516 1.281608 1.293278 1.318276 1.327416 1.356045 1.416780 1.429459 1.449151 1.468158 1.482223 1.505369 1.530409 1.542619 1.750955 22.299454 22.361775 22.447414 22.534651 22.548596 22.560724 22.583016 22.591125 22.597080 22.615161 22.638516 22.646673 22.659318 22.667776 22.670432 22.683149 22.684913 22.699090 22.710999 22.746818 22.769937 22.777529 22.790296 22.826283 31.512472 31.538036 41.595456 29.117156 22.044711 22.045277 15.955638 15.955469 15.955091 15.954037 15.960448 15.955181 15.955567 15.954353 15.954338 15.955998 15.954723 15.955597 15.956488 15.953009 15.955871 15.955325 15.954848 15.956228 15.956632 15.952143 15.955079 15.953594 15.956240 15.956289 2.573741 1.862174 1.824210 1.480845 1.473246 1.545454 1.452940 1.584171 1.601598 1.619054 1.654199 1.548248 1.614617 1.633854 1.388452 1.430372 1.521941 1.468725 1.437584 1.530683 1.556019 1.562484 1.462492 1.378474 1.254673 1.405008 1.612583 1.258896 1.225682 1.181723 1.329997 1.178551 1.250712 1.211654 1.129152 1.152479 1.291514 1.190058 1.250062 1.309974 1.180826 1.308777 1.236461 1.308531 1.476194 1.318422 1.318416 1.182340 1.485926 1.307117 1.334102 1.329094 1.342790 1.433605 1.411900 1.381325 1.406296 1.374183 1.152199 1.565916 1.525921 1.185080 1.255239 1.236266 1.276911 1.763547 2.145058 1.422763 1.788593 1.402197 1.418196 1.649257 1.568264 1.643384 1.433861 1.419726 1.226260 1.160197 1.372312 1.339452 1.407390 1.237693 1.287266 1.240545 1.246576 1.259801 1.266352 1.203819 1.199703 1.460077 1.227037 1.294883 1.235252 1.338328 1.146084 1.161434 1.264992 1.318967 1.248362 1.137517 1.394818 1.297681 1.281641 1.346643 1.637030 1.181112 1.480424 1.464574 1.266358 1.236919 1.479717 1.380797 1.593777 1.575503 1.280169 1.616607 1.385991 1.439940 1.329055 1.389257 1.508975 1.345873 1.364288 1.538198 1.415497 1.608146 1.478444 1.412823 1.770557 1.665372 1.600832 1.655962 1.867777 1.687480 1.729628 1.893460 1.682895 1.562106 1.625104 1.942599 1.894090 2.047046 1.746442 2.057978 1.799092 1.617641 1.740707 1.828811 1.489371 1.902263 1.753944 1.845938 1.878945 1.757723 2.103164 1.880030 2.166898 1.837142 1.823970 2.029964 2.152126 2.098468 2.210608 2.194244 2.095433 1.979768 2.082353 2.091711 2.097965 2.225831 2.126332 1.873630 2.151067 2.097205 1.979629 1.843063 2.039644 2.167083 2.145532 2.036490 2.505497 1.809030 2.340420 2.383486 2.398442 1.898548 2.199853 2.327722 2.011512 2.859863 2.292266 2.911844 2.638540 1.893878 2.085201 2.026685 2.115344 2.908818 2.745538 2.160677 2.855860 2.281968 2.097685 2.516080 2.587677 2.836621 2.790080 2.765579 2.458479 2.676843 2.576707 2.753398 2.488365 2.684222 2.808031 2.882468 2.916552 2.736642 2.670091 2.980984 3.073376 2.964211 3.012740 2.967982 2.880889 2.918757 2.786234 2.889988 2.867778 2.890368 2.739400 2.829536 2.840050 2.803187 2.709370 2.748941 2.673115 2.704144 2.698637 2.692714 2.803444 2.729924 2.775751 2.761135 2.838145 2.825611 2.855742 2.932457 2.783127 2.814638 2.717289 2.862695 2.862555 2.805999 3.107964 2.873214 3.014805 2.985793 3.014261 2.978467 3.718406 3.195109 3.868394 5.193621 57.411639 57.408128 57.415152 57.407172 57.410439 57.408525 57.405210 57.407625 57.405475 57.411418 57.405710 57.401440 57.398715 57.393756 57.400680 57.399008 57.382661 57.397263 57.392175 57.396029 57.385654 57.400596 57.385028 57.386818 80.071337 80.069936 105.842118 1.106477657118D+03 PT7531.800S 2018-03-15T11:43:12.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13242 0.85924 0.96974 0.84532 1.20650 1.18850 1.01794 0.35026 0.30430 0.31537 1.15911 0.83109 0.81597 0.78694 1.00818 0.97665 1.13321 0.21828 0.15742 0.42443 1.15911 0.83116 0.82403 0.72919 0.97365 1.15175 1.00042 0.14939 0.45658 0.15257 1.17436 0.81404 0.72642 0.47178 0.86405 0.84665 0.86366 -0.00965 -0.01046 -0.07367 1.17426 0.81405 0.71894 0.69978 0.86967 0.90548 0.90530 0.11932 0.20070 0.23353 1.17420 0.81392 0.70948 0.70759 0.86950 0.90682 0.88913 0.03110 0.12911 0.12182 1.17425 0.81403 0.72294 0.66853 0.87537 0.89479 0.92006 0.08639 0.15348 0.25018 1.17422 0.81380 0.73543 0.41430 0.89091 0.89579 0.86020 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1.17431 0.81405 0.74712 0.54586 0.89465 0.88866 0.86223 0.21580 0.11663 0.21005 1.17432 0.81398 0.75039 0.54028 0.92930 0.77944 0.93132 0.08495 0.23630 0.17973 1.17436 0.81413 0.75322 0.51430 0.88743 0.89323 0.84961 0.15770 0.10929 0.10349 1.17438 0.81412 0.75469 0.52394 0.87255 0.89627 0.85608 0.04960 0.15507 0.13618 1.17430 0.81412 0.74695 0.51555 0.90815 0.80426 0.93893 0.06019 0.24959 0.14878 1.17436 0.81412 0.75071 0.51522 0.92138 0.78705 0.91988 0.04053 0.25277 0.09708 1.17437 0.81415 0.75346 0.51533 0.93492 0.77992 0.90743 0.13466 0.23955 -0.03451 0.51068 0.24401 0.51362 0.27604 0.49749 0.22142 0.50815 0.25257 0.50930 0.25644 0.51030 0.26156 0.51482 0.25615 0.51598 0.26852 0.51574 0.26792 0.51402 0.25707 0.51398 0.24447 0.51410 0.26125 0.51624 0.27273 0.49852 0.20402 0.52222 0.20777 0.51816 0.24517 0.52096 0.24720 0.50359 0.20496 0.52059 0.24101 0.51943 0.24967 0.51946 0.25150 0.52086 0.24755 0.52052 0.25710 0.51974 0.25834 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.189577 -0.511289 -0.427839 0.332810 -0.641027 -0.352667 -0.560037 0.130070 0.252161 -0.005924 -0.637523 -0.767051 -0.750836 0.423115 0.490060 0.256966 0.089620 -0.393927 0.208587 -0.420618 -0.469351 -0.420016 -0.256761 -0.232869 -0.360802 -0.273077 -0.219277 0.245304 0.210338 0.281087 0.239277 0.234260 0.228135 0.229035 0.215506 0.216333 0.228910 0.241548 0.224655 0.211029 0.297461 0.270009 0.236666 0.231838 0.291456 0.238401 0.230899 0.229045 0.231582 0.222381 0.221921 0.00000 -9.95443 -9.92652 -9.92575 -9.91921 -9.91887 -9.91450 -9.91174 -9.90928 -9.90316 -9.90283 -9.90154 -9.89816 -9.89641 -9.89579 -9.89244 -9.89067 -9.89063 -9.89027 -9.88978 -9.88797 -9.88622 -9.88458 -0.91415 -0.88891 -0.88518 -0.78413 -0.76731 -0.75166 -0.74173 -0.70737 -0.69829 -0.68113 -0.65674 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0.30062 0.30856 0.31261 0.32214 0.32451 0.32993 0.33693 0.34111 0.34582 0.34699 0.34859 0.35176 0.35361 0.36053 0.36471 0.36653 0.36919 0.37322 0.37697 0.38243 0.38670 0.38887 0.39581 0.39741 0.39934 0.40781 0.41199 0.41483 0.42163 0.42281 0.42707 0.43005 0.43524 0.43734 0.44810 0.45635 0.45840 0.46382 0.46944 0.47950 0.48691 0.49233 0.49436 0.49961 0.51191 0.51372 0.52124 0.52448 0.52974 0.54666 0.55091 0.55255 0.56353 0.57687 0.58102 0.58946 0.59106 0.61284 0.61705 0.62065 0.62954 0.63340 0.63732 0.63995 0.64687 0.65440 0.67564 0.67612 0.69841 0.70378 0.71388 0.72496 0.73330 0.74042 0.76936 0.79597 0.81088 0.82479 0.83075 0.84551 0.84827 0.85662 0.87061 0.87700 0.89594 0.90478 0.92090 0.92496 0.93446 0.94106 0.95308 0.95648 0.96205 0.97305 0.97614 0.99046 0.99603 1.00835 1.02178 1.02474 1.04206 1.05917 1.08056 1.08839 1.10070 1.11103 1.12032 1.13257 1.13537 1.14359 1.15579 1.16492 1.16934 1.17736 1.18617 1.19245 1.20868 1.21923 1.22971 1.23900 1.25181 1.27152 1.28161 1.29328 1.31828 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13253 0.85916 0.97264 0.87267 1.19669 1.17039 1.00044 0.36443 0.32211 0.34659 1.15911 0.83110 0.81764 0.77928 1.00882 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0.52765 0.92818 0.77369 0.90001 0.13220 0.24933 -0.03140 0.51021 0.24451 0.51328 0.27949 0.50626 0.21677 0.50897 0.24834 0.50804 0.26291 0.51022 0.26551 0.51571 0.25677 0.51113 0.27942 0.51063 0.27760 0.51022 0.26399 0.51085 0.25038 0.51054 0.27022 0.51139 0.28506 0.50061 0.20351 0.51566 0.22632 0.51560 0.25223 0.51620 0.26151 0.49508 0.20738 0.51675 0.25248 0.51566 0.25555 0.51600 0.25649 0.51536 0.26052 0.51662 0.26576 0.51645 0.26544 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.237654 -0.497008 -0.421841 0.315416 -0.629086 -0.308301 -0.538432 0.131013 0.231213 -0.008878 -0.617710 -0.742167 -0.728760 0.408940 0.470815 0.238338 0.089672 -0.393160 0.222983 -0.409337 -0.444110 -0.413282 -0.255711 -0.233834 -0.354611 -0.267466 -0.221401 0.245276 0.207230 0.276966 0.242688 0.229047 0.224272 0.227521 0.209441 0.211761 0.225789 0.238768 0.219235 0.203548 0.295881 0.258022 0.232173 0.222286 0.297542 0.230775 0.228781 0.227512 0.224123 0.217617 0.218107 0.00000 -1.25601436e+00 -1.77927157e+00 -1.48239936e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1925 -4.5225 -3.7679 6.6964 -139.6431 -170.7881 -144.4841 0.5139 2.4996 -0.9357 11.9954 -19.1497 7.1543 0.5139 2.4996 -0.9357 16.0382 -111.1270 -42.4420 2.3732 0.0505 -24.4376 48.3626 0.2248 -36.7878 -7.9591 -8041.6181 -4115.4666 -1065.6392 360.3302 -31.4654 192.8092 52.9435 -49.6826 -12.5047 -2039.8893 -1492.5517 -905.5382 18.6969 68.6651 135.0014 0 -1112.2177361 7.642E-9 3.762E-5 8.9182611,-14.237334,5.3190729,0.382108,1.858402,-0.6956793 C01 [X(C24H24N2O1)] -1.2560144 -1.7792716 -1.4823994 @ -0.000058234 -0.000016069 -0.000068056 -0.000019699 0.000033202 -0.000027996 -0.000006993 0.000077431 0.000015203 0.000014785 0.000046013 -0.000027229 0.000012407 0.000048592 -0.000027215 -0.000040714 -0.000077279 0.000112223 -0.000042790 -0.000130037 0.000026472 -0.000065539 0.000027085 0.000056000 0.000010496 -0.000093270 0.000082743 0.000090121 0.000047783 -0.000007666 -0.000005179 0.000145967 -0.000131697 0.000010639 -0.000011170 0.000011490 0.000031638 0.000002372 -0.000029059 0.000066426 0.000100964 -0.000004619 -0.000015828 -0.000027648 -0.000036256 0.000042945 0.000026611 0.000045001 -0.000033648 -0.000021643 -0.000016445 0.000018090 -0.000175104 0.000014548 -0.000015607 -0.000055903 -0.000008962 -0.000005890 -0.000028088 0.000021262 -0.000014943 -0.000015763 -0.000000795 0.000015145 0.000001245 -0.000000856 0.000012382 0.000005034 -0.000006917 -0.000016458 -0.000009732 -0.000009236 0.000020248 -0.000023394 0.000013468 -0.000006112 -0.000013025 0.000010380 0.000003180 -0.000017282 -0.000033017 -0.000014408 0.000015762 0.000004974 -0.000008070 0.000012605 -0.000001962 0.000008225 -0.000007688 -0.000018884 0.000002533 0.000018503 0.000020386 0.000021770 0.000058032 0.000017983 -0.000009192 -0.000000853 0.000026455 0.000012830 -0.000009123 0.000007318 -0.000001752 0.000006499 -0.000002898 -0.000011779 0.000004708 0.000007824 -0.000009646 0.000024628 0.000003731 0.000017792 0.000004424 0.000012695 -0.000005573 0.000019055 0.000002826 -0.000005117 -0.000011765 0.000020242 0.000017148 0.000009983 0.000007539 -0.000009860 -0.000014622 -0.000001380 0.000001137 0.000007634 -0.000009838 -0.000003946 0.000000739 -0.000004521 -0.000001509 0.000049455 -0.000029250 -0.000006759 -0.000010588 0.000001680 -0.000003317 -0.000011109 -0.000002034 -0.000003159 -0.000007160 -0.000002663 -0.000001847 -0.000006515 -0.000021053 0.000006627 -0.000000500 -0.000005777 0.000007004 0.000001006 -0.000006163 332.26959999999974 AuxInfo=1/0/N:12,13,23,26,24,27,20,22,21,25,11,5,7,18,15,17,6,14,16,19,9,10,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:51O1NNCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s2s5s8;s1s7s8;s6;s4;s4;s6;s11;s2s15;s14;s3s14;s3s17;s15;s16;s17;s20;s21s23;s19;s22;s25s26;s5;s5;s6;s7;s7;s11;s11;s12;s12;s12;s13;s13;s13;s2;s18;s20;s21;s3;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000271807 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C24H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.26959999999974 0 1 AuxInfo=1/0/N:12,13,23,26,24,27,20,22,21,25,11,5,7,18,15,17,6,14,16,19,9,10,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:51O1NNCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s2s5s8;s1s7s8;s6;s4;s4;s6;s11;s2s15;s14;s3s14;s3s17;s15;s16;s17;s20;s21s23;s19;s22;s25s26;s5;s5;s6;s7;s7;s11;s11;s12;s12;s12;s13;s13;s13;s2;s18;s20;s21;s3;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8976.inp" -scrdir="/scratch/" chk=000271807-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000078 0.091133 0.024292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.250419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2418.8169451652 318 744 318 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C24H24N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.26959999999974 AuxInfo=1/0/N:12,13,23,26,24,27,20,22,21,25,11,5,7,18,15,17,6,14,16,19,9,10,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1/rA:51O1NNCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s2s5s8;s1s7s8;s6;s4;s4;s6;s11;s2s15;s14;s3s14;s3s17;s15;s16;s17;s20;s21s23;s19;s22;s25s26;s5;s5;s6;s7;s7;s11;s11;s12;s12;s12;s13;s13;s13;s2;s18;s20;s21;s3;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2789606 0.1475798 0.1126308 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 19234 LenP2D= 59762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.39D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 307 307 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1111.71978795777 -1111.71057298648 0.009214971285 -1111.32241547262 0.388157513864 -1111.88662287825 -0.564207405634 -1112.10968905370 -0.223066175449 -1112.20274827531 -0.093059221610 -1112.21267543537 -0.009927160062 -1112.21656449883 -0.003889063457 -1112.21740469873 -0.000840199898 -1112.21755504845 -0.000150349717 -1112.21762524580 -0.000070197351 -1112.21763285993 -0.000007614131 -1112.21774832644 -0.000115466512 -1112.21776585091 -0.000017524465 -1112.21776304694 0.000002803969 -1112.21776621651 -0.000003169569 -1112.21776633221 -0.000000115706 -1112.21776633686 -0.000000004647 -1112.21776633731 -0.000000000456 -1112.21776633736 -0.000000000049 -1112.21776633735 0.000000000011 -1112.21776634 21 1.106477564120e+03 -7.423552510369e+03 2.786040234746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 939524096 MDV= 939315811 LenX= 939315811 LenY= 939214246 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 7.73D+02 1.91D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 2.65D+02 2.88D+00. 153 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 6.67D-01 5.75D-02. 153 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 2.36D-04 9.36D-04. 101 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 4.38D-08 2.09D-05. 10 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 5.17D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 2.94D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 726 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.474 11.169 280.717 -24.038 26.796 217.079 573.250 -1.235 578.347 -75.155 116.689 478.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11990.900S 2018-03-15T12:33:27.000+01:00 -18.72065 -14.04874 -14.03207 -9.96470 -9.96026 -9.95442 -9.92652 -9.92577 -9.91923 -9.91888 -9.91450 -9.91173 -9.90928 -9.90316 -9.90283 -9.90153 -9.89814 -9.89640 -9.89578 -9.89245 -9.89069 -9.89062 -9.89026 -9.88978 -9.88797 -9.88622 -9.88459 -0.91414 -0.88890 -0.88518 -0.78414 -0.76732 -0.75166 -0.74173 -0.70737 -0.69829 -0.68112 -0.65674 -0.65281 -0.64808 -0.63592 -0.62276 -0.61987 -0.59234 -0.56266 -0.55643 -0.54822 -0.52425 -0.52165 -0.50307 -0.49669 -0.47873 -0.47229 -0.45346 -0.43775 -0.43161 -0.42569 -0.42464 -0.41314 -0.41080 -0.40812 -0.39868 -0.38880 -0.38400 -0.37831 -0.37584 -0.37188 -0.36612 -0.35889 -0.35472 -0.35136 -0.34265 -0.33940 -0.33882 -0.33458 -0.32748 -0.32459 -0.31345 -0.30951 -0.30569 -0.30081 -0.29481 -0.29412 -0.28748 -0.28447 -0.28312 -0.27641 -0.27567 -0.23028 -0.22932 -0.21957 -0.18914 -0.17867 -0.17453 -0.16679 -0.06809 -0.03860 -0.03352 -0.02326 0.00024 0.02871 0.03778 0.04163 0.05803 0.06765 0.08221 0.09454 0.09644 0.10024 0.10792 0.11266 0.11623 0.12152 0.12761 0.13025 0.13184 0.13399 0.13631 0.14029 0.14430 0.14553 0.14883 0.15087 0.15949 0.16099 0.16215 0.16387 0.17265 0.17437 0.17837 0.18348 0.18592 0.19157 0.20103 0.20315 0.20838 0.21362 0.21892 0.22341 0.22768 0.23039 0.23409 0.23833 0.24245 0.24381 0.24974 0.25277 0.25574 0.26455 0.27343 0.27411 0.27692 0.28745 0.29125 0.29762 0.30063 0.30859 0.31261 0.32213 0.32450 0.32996 0.33692 0.34112 0.34584 0.34700 0.34859 0.35176 0.35360 0.36054 0.36471 0.36652 0.36919 0.37322 0.37699 0.38244 0.38672 0.38887 0.39580 0.39740 0.39933 0.40786 0.41201 0.41486 0.42163 0.42280 0.42708 0.43005 0.43526 0.43734 0.44811 0.45636 0.45842 0.46381 0.46945 0.47950 0.48689 0.49234 0.49437 0.49961 0.51190 0.51373 0.52126 0.52448 0.52975 0.54666 0.55091 0.55258 0.56355 0.57688 0.58101 0.58946 0.59107 0.61280 0.61706 0.62067 0.62952 0.63341 0.63732 0.63996 0.64688 0.65442 0.67565 0.67611 0.69843 0.70380 0.71389 0.72494 0.73330 0.74045 0.76941 0.79599 0.81089 0.82479 0.83076 0.84551 0.84828 0.85663 0.87062 0.87701 0.89596 0.90484 0.92091 0.92496 0.93448 0.94109 0.95306 0.95648 0.96206 0.97306 0.97613 0.99048 0.99604 1.00836 1.02181 1.02475 1.04207 1.05916 1.08055 1.08836 1.10069 1.11100 1.12032 1.13254 1.13536 1.14360 1.15578 1.16490 1.16934 1.17736 1.18616 1.19245 1.20865 1.21922 1.22969 1.23900 1.25183 1.27149 1.28161 1.29329 1.31830 1.32742 1.35602 1.41678 1.42946 1.44914 1.46816 1.48222 1.50537 1.53042 1.54264 1.75095 22.29946 22.36178 22.44741 22.53465 22.54860 22.56072 22.58302 22.59113 22.59708 22.61516 22.63851 22.64667 22.65931 22.66777 22.67043 22.68315 22.68490 22.69909 22.71100 22.74683 22.76994 22.77754 22.79030 22.82629 31.51247 31.53805 41.59546 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.237671 -0.497205 -0.421873 0.314828 -0.628923 -0.308323 -0.538378 0.130871 0.231573 -0.008973 -0.617668 -0.742034 -0.728776 0.409092 0.471104 0.238333 0.089689 -0.393179 0.222960 -0.409523 -0.444176 -0.413329 -0.255634 -0.233881 -0.354590 -0.267465 -0.221472 0.245272 0.207237 0.276981 0.242695 0.229067 0.224235 0.227519 0.209471 0.211766 0.225785 0.238796 0.219267 0.203587 0.295869 0.258046 0.232215 0.222302 0.297555 0.230791 0.228754 0.227545 0.224118 0.217614 0.218135 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.237671 -0.201336 -0.124317 0.314828 -0.176414 -0.031342 -0.066616 0.130871 0.231573 -0.008973 -0.165914 -0.095012 -0.067126 0.409092 0.471104 0.238333 0.089689 -0.135133 0.222960 -0.177308 -0.221874 -0.182539 -0.026880 -0.006336 -0.130472 -0.049851 -0.003337 0.00000 -9.82554887e-01 1.95401092e+00 1.46907815e+00 3.36474167e+02 1.11686757e+01 2.80716550e+02 -2.40380020e+01 2.67955183e+01 2.17078984e+02 -6.7648 -1.3925 -0.0002 0.0004 0.0008 10.0867 16.7298 28.6270 34.9454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1413 28.5948 34.9382 42.2367 75.1834 85.3224 113.7917 126.8440 129.4936 167.7292 172.9984 200.9754 217.7939 219.1769 248.8122 270.8466 273.5398 279.3877 305.0351 328.7496 339.4207 362.1158 375.2232 407.3926 421.6543 430.2970 441.1685 471.0652 486.2804 490.0166 500.3690 529.7840 540.8474 546.4999 564.2257 575.2277 588.0176 603.2540 613.2749 620.9580 633.1419 668.3683 678.0951 706.6744 732.6657 743.3182 747.1250 754.9514 760.7471 767.0244 788.5841 795.9176 825.7306 847.8899 850.4773 866.9819 876.0689 890.1653 927.6103 929.6541 931.4973 937.5077 939.5714 948.4205 963.7300 967.7528 977.8058 988.4669 1008.4695 1012.1851 1032.9666 1046.6568 1051.7178 1092.5888 1110.5797 1115.1286 1123.2895 1129.9453 1151.3412 1165.4652 1166.0066 1174.5759 1187.9558 1212.7934 1215.5559 1232.3466 1236.9549 1248.3294 1264.3568 1277.3393 1280.9246 1289.1910 1294.9607 1302.3596 1312.9962 1327.3131 1347.6409 1357.2445 1373.8847 1377.2832 1390.7229 1394.0095 1397.6033 1421.5792 1432.3499 1435.0678 1446.6844 1461.3690 1463.8721 1466.8279 1469.7039 1480.4466 1480.8415 1488.4692 1490.5349 1519.7641 1549.1164 1561.6251 1586.2738 1605.1954 1611.8726 1631.2576 1635.2316 2941.3192 2960.5087 2964.8711 2973.4126 2977.0425 2982.6946 2993.8625 3046.2261 3054.0779 3058.5638 3067.1802 3071.4911 3082.2424 3103.9235 3120.1686 3127.2886 3127.5384 3141.6630 3142.5030 3160.2008 3165.5386 3224.9212 3501.8997 3616.3226 5.1959 4.2208 4.8596 4.5132 4.7451 3.7112 4.7433 3.6435 5.6973 4.6327 3.8830 1.0319 3.6421 2.1383 1.4226 3.5243 4.2236 2.1672 4.2717 3.6159 3.1564 2.8886 3.0589 2.4812 2.8446 3.5555 3.2700 4.4523 2.8479 2.1118 2.1450 3.0763 4.9344 4.5898 5.1052 3.0780 4.2173 5.3658 1.8641 2.0874 4.4191 4.6964 3.4136 4.8698 3.2839 3.7763 1.3407 2.8453 1.7668 3.6566 2.3864 2.2710 2.8071 1.5482 1.5998 5.0798 2.8536 1.9006 1.5509 1.5345 1.8969 1.4869 2.2123 2.1306 2.1786 1.2954 1.3722 2.1974 1.4201 2.1273 3.3857 3.4446 2.3580 1.6417 1.9635 2.2957 1.5691 1.4907 1.4642 1.6844 1.1914 1.0741 1.4916 2.1840 2.2354 1.4844 2.0852 1.6466 2.2414 1.7927 1.5969 2.0648 2.2092 1.8124 2.1212 2.1077 1.7680 1.7185 1.2278 2.2361 4.7846 1.2419 3.6597 2.3323 1.9746 1.1436 1.0844 4.0631 1.0592 1.1836 1.0630 1.0781 2.9360 1.1354 2.2482 2.0943 7.4050 6.0688 6.1865 5.4000 7.0556 6.8232 3.8292 1.0584 1.0631 1.0374 1.0753 1.0367 1.0700 1.1003 1.0980 1.0949 1.0990 1.0994 1.0984 1.0992 1.0886 1.0846 1.0879 1.0887 1.0951 1.0925 1.1001 1.1004 1.0978 1.0748 1.0808 0.0008 0.0020 0.0035 0.0047 0.0158 0.0159 0.0362 0.0345 0.0563 0.0768 0.0685 0.0246 0.1018 0.0605 0.0519 0.1523 0.1862 0.0997 0.2342 0.2302 0.2142 0.2232 0.2537 0.2426 0.2980 0.3879 0.3750 0.5821 0.3968 0.2988 0.3164 0.5087 0.8504 0.8077 0.9576 0.6001 0.8591 1.1505 0.4131 0.4742 1.0437 1.2361 0.9248 1.4329 1.0386 1.2293 0.4409 0.9555 0.6024 1.2675 0.8744 0.8476 1.1277 0.6558 0.6818 2.2496 1.2904 0.8873 0.7863 0.7814 0.9698 0.7700 1.1507 1.1292 1.1922 0.7148 0.7730 1.2650 0.8509 1.2841 2.1285 2.2233 1.5367 1.1547 1.4269 1.6819 1.1665 1.1214 1.1436 1.3480 0.9544 0.8731 1.2402 1.8927 1.9461 1.3282 1.8798 1.5118 2.1111 1.7234 1.5437 2.0219 2.1827 1.8112 2.1545 2.1878 1.8918 1.8652 1.3655 2.4992 5.4522 1.4219 4.2118 2.7770 2.3868 1.3876 1.3372 5.1124 1.3373 1.5004 1.3528 1.3921 3.7933 1.4821 2.9428 2.8500 10.4699 8.7198 9.1717 8.1978 10.8006 10.6976 6.0328 5.3950 5.4898 5.3730 5.6011 5.4136 5.6085 5.8108 6.0031 6.0170 6.0575 6.0938 6.1055 6.1527 6.1791 6.2211 6.2687 6.2743 6.3682 6.3566 6.4730 6.4968 6.7270 7.7656 8.3277 0.1971 0.8500 1.1626 0.7352 0.6139 1.1343 2.0096 1.4159 0.1237 0.1767 3.0484 0.0371 7.1208 0.2699 0.0726 3.2099 0.9502 1.4361 1.0636 1.1031 1.1193 1.8723 0.1977 1.0776 10.2701 1.9820 6.2270 0.4250 22.1645 15.3671 56.5322 5.3677 4.5055 12.9429 3.5009 6.0279 2.1675 8.6274 25.8498 15.7749 0.9297 7.3103 5.3419 0.6099 3.2735 6.4336 100.9476 19.2890 76.8247 8.0893 5.2891 0.7710 3.9595 0.5756 1.6640 0.7758 2.2877 4.0349 2.5670 3.0388 6.4888 5.2539 1.6762 9.2334 11.2706 0.0527 1.0919 2.3590 0.9654 13.9779 3.3490 9.9649 16.1766 29.9518 17.7997 10.4878 8.5439 3.7322 24.0680 1.6806 0.9832 0.6046 17.9493 7.2061 9.4487 9.8510 14.6518 10.7083 39.9994 58.4559 6.5272 16.5152 7.6053 34.6083 53.6472 48.2973 46.8771 45.3010 17.5886 24.2615 45.9080 22.1962 57.1658 7.1602 5.8880 4.4103 3.4028 24.2100 8.9898 23.7608 10.0682 7.5587 3.0052 10.6774 266.1172 273.2546 142.3859 4.5994 1.9092 3.4118 73.4253 1.2065 103.8397 31.1482 17.0542 48.6998 8.7595 26.9447 29.6802 23.9297 26.6353 10.2065 35.3984 14.2466 50.3055 44.9228 14.9186 2.5007 4.3566 3.1448 38.5449 23.2560 34.0114 29.8079 2.1067 18.4973 48.9997 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.09 0.03 0.03 -0.05 0.04 -0.03 0.07 0.10 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